(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one

C26H52O7 — CID 141065918

IUPAC(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
SMILESCCCCCCCCCCCCCCCCCOCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-20-17-18-22(28)24(30)26(32)25(31)23(29)21-27/h23-27,29-32H,2-21H2,1H3/t23-,24+,25-,26-/m1/s1
InChIKeyIAQCDQBUAHJVFK-XDZVQPMWSA-N
MW476.70 g/mol
LogP3.66
Rot. Bonds25

About (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one

(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one (PubChem CID 141065918) has the molecular formula C26H52O7 and a molecular weight of 476.70 g/mol. Its IUPAC name is (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one.

Molecular Properties

Compound Name(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
PubChem CID141065918
Molecular FormulaC26H52O7
Molecular Weight476.70 g/mol
Exact Mass476.37
IUPAC Name(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one
SMILESCCCCCCCCCCCCCCCCCOCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-20-17-18-22(28)24(30)26(32)25(31)23(29)21-27/h23-27,29-32H,2-21H2,1H3/t23-,24+,25-,26-/m1/s1
InChIKeyIAQCDQBUAHJVFK-XDZVQPMWSA-N
XLogP3.66
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.70
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one with MolForge

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Related Compounds

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(2R,3R,4S,5R)-8-deuterio-1,2,3,4,5-pentahydroxypentadecan-6-one
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Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one?
The IUPAC name of (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one (CID 141065918) is (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one.
What is the SMILES notation for (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one?
The canonical SMILES for (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one is CCCCCCCCCCCCCCCCCOCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one?
The InChIKey is IAQCDQBUAHJVFK-XDZVQPMWSA-N. The full InChI is InChI=1S/C26H52O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-20-17-18-22(28)24(30)26(32)25(31)23(29)21-27/h23-27,29-32H,2-21H2,1H3/t23-,24+,25-,26-/m1/s1.
What are the key properties of (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one?
(5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one has a molecular weight of 476.70 g/mol, XLogP of 3.66, 25 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R,8R)-1-heptadecoxy-5,6,7,8,9-pentahydroxynonan-4-one is sourced from PubChem (CID 141065918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).